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Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1

✍ Scribed by X. Chen; D.K. Saldin

Book ID: 104109814
Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 689 KB
Volume: 112
Category: Article
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(98)00030-7

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✦ Synopsis

We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum user-friendliness, all input parameters may be specified in a self-explanatory file, which contains information about the cluster and the experimental parameters. (~) 1998 Elsevier Science B.V.

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